기본 정보
- CAS
67914-86-7- 표준 SMILES
CS(=O)(=O)OC[C@H]1CO[C@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1- InChIKey
QIMASXGTWQEFGS-RISCZKNCSA-N- 분자식
- C14H15Cl2N3O5S
- 평균 분자량
- 408.3 g/mol
- 단동위원소 질량
- 407.0109471
이름 및 식별자
- 우선 이름
- 1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-, 4-methanesulfonate, (2R,4R)-rel-
- IUPAC
- [(2R,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
- 영어명
- cis-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-ylmethyl methanesulphonate
- 분자식
- C14H15Cl2N3O5S
- 분자량
- 408.26
이름 및 동의어
67914-86-7T-1333 free baseT2I5SBS81M1,3-DIOXOLANE-4-METHANOL, 2-(2,4-DICHLOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-, 4-METHANESULFONATE, (2R,4R)-REL-RefChem:1052913267-749-5cis-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanol methanesulfonate[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonatecis-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-ylmethyl methanesulphonateMFCD06410887Itraconazole Dioxolonyl ImpurityC14H15Cl2N3O5S
이름 더 보기
CIS-DTMCis-trimesylateItraconazole Impurity 8Itraconazole Impurity 14CHLOROPHYLLIN (IN PASTE )Cis-[2-(2,4-Dichlorophenyl)-2-Itraconazole Sulfonate IMpuritycis-2-(2,4-Dichlorophenyl)-2-(1H-1,ITRACOZOLE HYDROXY ISOBUTYLTRIAZOLONE IMPURITY
((2R,4R)-2-((1H-1,2,4-triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl methanesulfonateCIS-[2-(2,4-DICHLOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YL-METHYL)-1,3-DIOXOLAN-4-YL]METHYL METHANESULFONATE(cis-2-((1H-1,2,4-triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl methanesulfonatecis-[2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonatecis-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanol Mesilateorb3213693QIMASXGTWQEFGS-RISCZKNCSA-NAC-329
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 101 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 563
물리화학적 성질
- 녹는점
- 98 °C · 98 °C
- 끓는 점
- 615.5 · 615.5±65.0 °C(Predicted)
- 밀도
- 1.59 · 1.59±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 2.94 · 2.94±0.12(Predicted)
- 색상
- 흰색에서 황백색까지
- InChI
- InChI=1/C14H15Cl2N3O5S/c1-25(20,21)23-6-11-5-22-14(24-11,7-19-9-17-8-18-19)12-3-2-10(15)4-13(12)16/h2-4,8-9,11H,5-7H2,1H3/t11-,14+/s3
- InChIKey
- QIMASXGTWQEFGS-LNBRXUOKNA-N
- SMILES
- C(N1N=CN=C1)[C@]1(C2C=CC(Cl)=CC=2Cl)OC[C@H](COS(=O)(=O)C)O1 |&1:6,17,r|
화학적 성질
White-to-Off-White Powder
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationREACH registered substance: cis-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-ylmethyl methanesulphonate (EC: 267-749-5)
Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)
안전 데이터
- 신호 어
- Danger
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H301
화학 및 산업
상·하류 제품 정보
하류 제품
공급사100 곳
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济南百隆化学有限公司[email protected] · [email protected]
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艾吉析科技（上海）有限公司17717235263 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
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